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Name: DOTA biotin

IUPAC: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

SMILES: O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1

Canonical SMILES: C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2

Summenformel: C26H44N6O11S

Molare Masse: 648.70

InChIKey: RYHKEHZYZMCOMO-CAGKOAJJSA-N

InChI: InChI=1S/C16H28N4O8.C10H16N2O3S/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t;6-,7-,9-/m.0/s1

PubChem CID: 87364501 →

Synonyme

DOTA biotinSCHEMBL2277296RYHKEHZYZMCOMO-CAGKOAJJSA-N

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